ChemSpider 2D Image | 1,5-Dimethyl-5-(7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C12H16N2O4

1,5-Dimethyl-5-(7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC12H16N2O4
  • Average mass252.266 Da
  • Monoisotopic mass252.111008 Da
  • ChemSpider ID150172

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,5-Dimethyl-5-(7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,5-Diméthyl-5-(7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1,5-Dimethyl-5-(7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,5-dimethyl-5-(7-oxabicyclo[4.1.0]hept-1-yl)- [ACD/Index Name]
1',2'-Epoxyhexobarbital
1,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}-1,3-diazinane-2,4,6-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,5-dimethyl-5-(7-oxabicyclo(4.1.0)hept-1-yl)-
66403-25-6 [RN]
Epoxy-hexobarbital

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.21
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 2.94
ACD/KOC (pH 7.4): 70.58
Polar Surface Area: 79 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 186.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.48E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6750
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10263 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0878
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2088  (months      )
   Biowin4 (Primary Survey Model) :   3.1671  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6894
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.64E-007 Pa (3.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47 
       Octanol/air (Koa) model:  25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3669 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.92
      Log Koc:  1.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.940E+000  L/mol-sec
  Ka Half-Life at pH 7:      27.288  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.299E+011  hours   (3.875E+010 days)
    Half-Life from Model Lake : 1.014E+013  hours   (4.227E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.32e-006       20.8         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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